Summary of project PR000439
This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR000439. The data can be accessed directly via it's Project DOI: 10.21228/M8TX3S This work is supported by NIH grant, U2C- DK119886.
See: https://www.metabolomicsworkbench.org/about/howtocite.php
| Project ID: | PR000439 |
| Project DOI: | doi: 10.21228/M8TX3S |
| Project Title: | PIXiE: An Algorithm for Automated Ion Mobility Arrival Time Extraction and Collision Cross Section Calculation using Global Data Association |
| Project Summary: | Motivation: Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of that can then be used to create a reference library of CCS values for use in high throughput omics analyses. Results: We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software. |
| Institute: | Pacific Northwest National Laboratory |
| Last Name: | Casey |
| First Name: | Cameron |
| Address: | 902 Battelle Blvd, Richland, WA 99354 |
| Email: | cameron.casey@pnnl.gov |
| Phone: | 5093716612 |
Summary of all studies in project PR000439
| Study ID | Study Title | Species | Institute | Analysis(* : Contains Untargted data) | Release Date | Version | Samples | Download(* : Contains raw data) |
|---|---|---|---|---|---|---|---|---|
| ST000602 | PIXiE: An Algorithm for Automated Ion Mobility Arrival Time Extraction and Collision Cross Section Calculation using Global Data Association | Standard | Pacific Northwest National Laboratory | MS | 2017-07-10 | 1 | 21 | Uploaded data (7G)* |
